2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline

C58H37N — CID 167412036

About 2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline

2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline (PubChem CID 167412036) has the molecular formula C58H37N and a molecular weight of 755.99 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
• PubChem CID: 167412036
• Molecular Formula: C58H37N
• Molecular Weight: 755.99 g/mol
• Exact Mass: 755.34
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cc2)c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccccc1
• InChI: InChI=1S/C58H37N/c1-3-10-38(11-4-1)40-24-30-48(31-25-40)59(49-32-26-41(27-33-49)39-12-5-2-6-13-39)50-34-28-42(29-35-50)47-36-46-23-22-45-15-8-18-52-51-17-7-14-43-20-21-44-16-9-19-53(57(44)55(43)51)54(37-47)58(46)56(45)52/h1-37H/b52-51-,54-53-/i24D,25D,26D,27D,30D,31D,32D,33D
• InChIKey: GVGJYIDPPXSEGI-LQLXOKDOSA-N
• XLogP: 16.51
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.99
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline (CID 167412036) is 2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline.

What is the SMILES notation for 2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cc2)c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccccc1.

What is the InChIKey of 2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?

The InChIKey is GVGJYIDPPXSEGI-LQLXOKDOSA-N. The full InChI is InChI=1S/C58H37N/c1-3-10-38(11-4-1)40-24-30-48(31-25-40)59(49-32-26-41(27-33-49)39-12-5-2-6-13-39)50-34-28-42(29-35-50)47-36-46-23-22-45-15-8-18-52-51-17-7-14-43-20-21-44-16-9-19-53(57(44)55(43)51)54(37-47)58(46)56(45)52/h1-37H/b52-51-,54-53-/i24D,25D,26D,27D,30D,31D,32D,33D.

What are the key properties of 2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?

2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline has a molecular weight of 755.99 g/mol, XLogP of 16.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline is sourced from PubChem (CID 167412036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).